2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

C21H21ClN8OS — CID 25025702

IUPAC2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1Cl
InChIInChI=1S/C21H21ClN8OS/c1-14-10-23-21(26-19(14)22)29-8-6-15(7-9-29)20-25-16(12-32-20)11-31-18-4-2-17(3-5-18)30-13-24-27-28-30/h2-5,10,12-13,15H,6-9,11H2,1H3
InChIKeyJSXZROLGZRGSCO-UHFFFAOYSA-N
MW468.97 g/mol
LogP3.83
Rot. Bonds6

About 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 25025702) has the molecular formula C21H21ClN8OS and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID25025702
Molecular FormulaC21H21ClN8OS
Molecular Weight468.97 g/mol
Exact Mass468.12
IUPAC Name2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1Cl
InChIInChI=1S/C21H21ClN8OS/c1-14-10-23-21(26-19(14)22)29-8-6-15(7-9-29)20-25-16(12-32-20)11-31-18-4-2-17(3-5-18)30-13-24-27-28-30/h2-5,10,12-13,15H,6-9,11H2,1H3
InChIKeyJSXZROLGZRGSCO-UHFFFAOYSA-N
XLogP3.83
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 25025702) is 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is Cc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1Cl.
What is the InChIKey of 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is JSXZROLGZRGSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8OS/c1-14-10-23-21(26-19(14)22)29-8-6-15(7-9-29)20-25-16(12-32-20)11-31-18-4-2-17(3-5-18)30-13-24-27-28-30/h2-5,10,12-13,15H,6-9,11H2,1H3.
What are the key properties of 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 468.97 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-5-methylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 25025702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).